4,4,4-trifluoro-N-propyl-1-(thian-2-yl)butan-1-amine

C12H22F3NS — CID 80626408

IUPAC4,4,4-trifluoro-N-propyl-1-(thian-2-yl)butan-1-amine
SMILESCCCNC(CCC(F)(F)F)C1CCCCS1
InChIInChI=1S/C12H22F3NS/c1-2-8-16-10(6-7-12(13,14)15)11-5-3-4-9-17-11/h10-11,16H,2-9H2,1H3
InChIKeyIVVKIMVYKBXKCB-UHFFFAOYSA-N
MW269.38 g/mol
LogP3.98
Rot. Bonds6

About 4,4,4-trifluoro-N-propyl-1-(thian-2-yl)butan-1-amine

4,4,4-trifluoro-N-propyl-1-(thian-2-yl)butan-1-amine (PubChem CID 80626408) has the molecular formula C12H22F3NS and a molecular weight of 269.38 g/mol. Its IUPAC name is 4,4,4-trifluoro-N-propyl-1-(thian-2-yl)butan-1-amine.

Molecular Properties

Compound Name4,4,4-trifluoro-N-propyl-1-(thian-2-yl)butan-1-amine
PubChem CID80626408
Molecular FormulaC12H22F3NS
Molecular Weight269.38 g/mol
Exact Mass269.14
IUPAC Name4,4,4-trifluoro-N-propyl-1-(thian-2-yl)butan-1-amine
SMILESCCCNC(CCC(F)(F)F)C1CCCCS1
InChIInChI=1S/C12H22F3NS/c1-2-8-16-10(6-7-12(13,14)15)11-5-3-4-9-17-11/h10-11,16H,2-9H2,1H3
InChIKeyIVVKIMVYKBXKCB-UHFFFAOYSA-N
XLogP3.98
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.38
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-ethyl-5,5,5-trifluoro-1-(thian-2-yl)pentan-1-amine
CID 115517503
5-methyl-N-propyl-1-(thian-2-yl)hexan-1-amine
CID 83161177
N-propyl-1-(thiolan-2-yl)pent-4-yn-1-amine
CID 80627873
N-ethyl-5,5,5-trifluoro-1-(thiolan-2-yl)pentan-1-amine
CID 115517497
3-methyl-N-propyl-1-(thiolan-2-yl)hexan-1-amine
CID 80627756
3-methylidene-N-propyl-1-(thian-2-yl)pentan-1-amine
CID 80627297
N-methyl-1-(thiolan-2-yl)butan-1-amine
CID 80621526
3-methylidene-N-propyl-1-(thiolan-2-yl)pentan-1-amine
CID 80626543
N-[2-(3,5-dimethylphenyl)-1-(thian-2-yl)ethyl]propan-1-amine
CID 80626607
3-(2-methylpyrazol-3-yl)-N-propyl-1-(thian-2-yl)propan-1-amine
CID 103011691
N-[2-(2,5-difluorophenyl)-1-(thian-2-yl)ethyl]propan-1-amine
CID 80626944
5,5,5-trifluoro-1-(3-methyl-1,4-dithian-2-yl)-N-propylpentan-1-amine
CID 115517593

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-N-propyl-1-(thian-2-yl)butan-1-amine?
The IUPAC name of 4,4,4-trifluoro-N-propyl-1-(thian-2-yl)butan-1-amine (CID 80626408) is 4,4,4-trifluoro-N-propyl-1-(thian-2-yl)butan-1-amine.
What is the SMILES notation for 4,4,4-trifluoro-N-propyl-1-(thian-2-yl)butan-1-amine?
The canonical SMILES for 4,4,4-trifluoro-N-propyl-1-(thian-2-yl)butan-1-amine is CCCNC(CCC(F)(F)F)C1CCCCS1.
What is the InChIKey of 4,4,4-trifluoro-N-propyl-1-(thian-2-yl)butan-1-amine?
The InChIKey is IVVKIMVYKBXKCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F3NS/c1-2-8-16-10(6-7-12(13,14)15)11-5-3-4-9-17-11/h10-11,16H,2-9H2,1H3.
What are the key properties of 4,4,4-trifluoro-N-propyl-1-(thian-2-yl)butan-1-amine?
4,4,4-trifluoro-N-propyl-1-(thian-2-yl)butan-1-amine has a molecular weight of 269.38 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-N-propyl-1-(thian-2-yl)butan-1-amine is sourced from PubChem (CID 80626408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).